4-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 855327
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(ncc(c1)CN1CCC(C(=O)N2CCOCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-17-4-2-3-5-20(17)25-16-18(14-22-25)15-23-8-6-19(7-9-23)21(26)24-10-12-27-13-11-24/h2-5,14,16,19H,6-13,15H2,1H3
• InChIKey: MZQUPVHDJPBZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.515473
• LogD (pH = 7.4): 1.2541981
• Log P: 2.008902
• 摩尔折射率: 107.0756 cm^3
• 极化性: 41.3925 Å^3

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.65